{+ file: fp_fdp_group.inp +}
{+ directory: xtal_refine +}
{+ description: Grouped, unrestrained refinement of f' and f'' for
                selected atoms +}
{+ comment:
            This is intended to derive f' and f'' values for
            anomalous scatters which are part of an atomic model.
            The anomalous library produced can then be used in 
            refinement of the model against anomalous data.
            For example: to determine the f' and f'' values for seleniums
            at the anomalous peak wavelength, followed by refinement
            of the model, including seleniums, against data at that peak +}
{+ authors: Axel T. Brunger, and Paul D. Adams +}
{+ copyright: Yale University +}

{+ reference: A.T. Brunger, The Free R Value: a Novel Statistical
              Quantity for Assessing the Accuracy of Crystal Structures,
              Nature 355, 472-474 (1992) +}

{- Guidelines for using this file:
   - all strings must be quoted by double-quotes
   - logical variables (true/false) are not quoted
   - do not remove any evaluate statements from the file -}

{- begin block parameter definition -} define(

{============================ coordinates ============================}

{* coordinate file *}
{===>} coordinate_infile="amy.pdb";

{==================== molecular information ==========================}

{* topology files *}
{===>} topology_infile_1="CNS_TOPPAR:protein.top";
{===>} topology_infile_2="CNS_TOPPAR:dna-rna.top";
{===>} topology_infile_3="CNS_TOPPAR:water.top";
{===>} topology_infile_4="CNS_TOPPAR:ion.top";
{===>} topology_infile_5="CNS_TOPPAR:carbohydrate.top";
{===>} topology_infile_6="";
{===>} topology_infile_7="";
{===>} topology_infile_8="";

{* linkage files for linear, continuous polymers (protein, DNA, RNA) *}
{===>} link_infile_1="CNS_TOPPAR:protein.link";
{===>} link_infile_2="CNS_TOPPAR:dna-rna-pho.link";
{===>} link_infile_3="";

{* parameter files *}
{===>} parameter_infile_1="CNS_TOPPAR:protein_rep.param";
{===>} parameter_infile_2="CNS_TOPPAR:dna-rna_rep.param";
{===>} parameter_infile_3="CNS_TOPPAR:water_rep.param";
{===>} parameter_infile_4="CNS_TOPPAR:ion.param";
{===>} parameter_infile_5="CNS_TOPPAR:carbohydrate.param";
{===>} parameter_infile_6="";
{===>} parameter_infile_7="";
{===>} parameter_infile_8="";

{* molecular topology file: optional (leave blank for auto generation) *}
{* 
   Auto generation of the molecular topology from the coordinates should only 
   be used if:
   (1) Each distinct protein, DNA, or RNA chain must have a separate segid 
       (or chainid if the chainid is non-blank). 
   (2) Each contiguous protein, RNA, or RNA chain must not be disrupted by 
       other types of residues or ligands.  Rather, these other residues 
       should be listed after protein, RNA/DNA chains. 
   (3) Disulphides are automatically detected based on distances between the sulfur atoms
      (must be less than 3 A apart).
   (4) Broken protein/RNA/DNA chains without terminii must be more than 2.5 A apart to be recognized as such.
   (5) N-linked glycan links are automatically recognized if the bonded atoms are less than 2.5 A apart.
   (6) Automatic generation cannot be used with alternate conformations. 
   For ligands, the user must make suitable topology and parameter files.
   For non-standard covalent linkages, the custom patch file should be used.
   Alternatively, the generate.inp or generate_easy.inp task files
   can be used to generated the mtf prior to running this task file.
    *}
{===>} structure_infile="amy.mtf";

{* for auto generation: extra linkages and modifications by custom patches *}
{===>} patch_infile="";

{====================== crystallographic data ========================}

{* space group *}
{* use International Table conventions with subscripts substituted
   by parenthesis *}
{===>} sg="P2(1)2(1)2(1)";

{* unit cell parameters in Angstroms and degrees *}
{+ table: rows=1 "cell" cols=6 "a" "b" "c" "alpha" "beta" "gamma" +}
{===>} a=61.76;
{===>} b=40.73;
{===>} c=26.74;
{===>} alpha=90;
{===>} beta=90;
{===>} gamma=90;

{* anomalous f' f'' library file *}
{* If a file is not specified, no anomalous contribution will be included *}
{+ choice: "CNS_XRAYLIB:anom_cu.lib" "CNS_XRAYLIB:anom_mo.lib" "" user_file +}
{===>} anom_library="";

{* reflection files *}
{* specify non-anomalous reflection files before anomalous reflection files. *}
{* files must contain unique array names otherwise errors will occur *}
{===>} reflection_infile_1="amy.cv";
{===>} reflection_infile_2="";
{===>} reflection_infile_3="";
{===>} reflection_infile_4="";

{* reciprocal space array containing observed amplitudes: required *}
{===>} obs_f="fobs";

{* reciprocal space array containing sigma values for amplitudes: required *}
{===>} obs_sigf="sigma";

{* reciprocal space array containing test set for cross-validation: required *}
{* cross-validation should always be used, with the possible exception
   of a final round of refinement including all data *}
{* cross-validation is always required for the maximum likelihood targets *}
{===>} test_set="test";

{* number for selection of test reflections: required for cross-validation *}
{* ie. reflections with the test set array equal to this number will be
       used for cross-validation, all other reflections form the working set *}
{===>} test_flag=1;

{* reciprocal space array containing weighting scheme for observed
   amplitudes: optional *}
{* only used for the "residual" and "vector" targets - this will
   default to a constant value of 1 if array is not present *}
{===>} obs_w="";

{* reciprocal space array containing observed intensities: optional *}
{* required for the "mli" target *}
{===>} obs_i="";

{* reciprocal space array containing sigma values for intensities: optional *}
{* required for the "mli" target *}
{===>} obs_sigi="";

{* reciprocal space arrays with experimental phase probability
   distribution: optional *}
{* Hendrickson-Lattman coefficients A,B,C,D *}
{* required for the "mlhl" target *}
{+ table: rows=1 "HL coefficients" cols=4 "A" "B" "C" "D" +}
{===>} obs_pa="";
{===>} obs_pb="";
{===>} obs_pc="";
{===>} obs_pd="";

{* complex reciprocal space array containing experimental phases: optional *}
{* required for the "mixed" and "vector" targets *}
{===>} obs_phase="";

{* reciprocal space array containing experimental figures of merit: optional *}
{* required for the "mixed" target *}
{===>} obs_fom="";

{* resolution limits to be used in refinement *}
{* the full resolution range of observed data should be used in refinement.
   A bulk solvent correction should be applied to allow the use of low
   resolution terms. If no bulk solvent correction is applied, data must
   be truncated at a lower resolution limit of between 8 and 6 Angstrom. *}
{+ table: rows=1 "resolution" cols=2 "lowest" "highest" +}
{===>} low_res=500.0;
{===>} high_res=2.0;

{* apply rejection criteria to amplitudes or intensities *}
{+ choice: "amplitude" "intensity" +}
{===>} obs_type="amplitude";

{* Observed data cutoff criteria: applied to amplitudes or intensities *}
{* reflections with magnitude(Obs)/sigma < cutoff are rejected. *}
{===>} sigma_cut=0.0;

{* rms outlier cutoff: applied to amplitudes or intensities *}
{* reflections with magnitude(Obs) > cutoff*rms(Obs) will be rejected *}
{===>} obs_rms=10000;

{=================== non-crystallographic symmetry ===================}

{* NCS-restraints/constraints file *}
{* see auxiliary/ncs.def *}
{===>} ncs_infile="";

{============ overall B-factor and bulk solvent corrections ==========}

{* overall B-factor correction *}
{+ choice: "no" "isotropic" "anisotropic" +}
{===>} bscale="anisotropic";

{* bulk solvent correction *}
{* a mask is required around the molecule(s). The region
   outside this mask is the solvent region *}
{+ choice: true false +}
{===>} bulk_sol=true;

{* bulk solvent mask file *}
{* mask will be read from O type mask file if a name is given
   otherwise calculated from coordinates of selected atoms *}
{===>} bulk_mask_infile="";

{* automatic bulk solvent parameter optimization for e-density level sol_k (e/A^3) and B-factor sol_b (A^2) *}
{+ choice: true false +}
{===>} sol_auto=true;

{* fixed solvent parameters (used if the automatic option is turned off) *}
{+ table: rows=1 "bulk solvent" cols=2 "e-density level sol_k (e/A^3)" "B-factor sol_b (A^2) " +}
{===>} sol_k=0.3;
{===>} sol_b=50.0;

{* optional file with a listing of the results of the automatic bulk solvent optimization *}
{===>} sol_output="";

{* solvent mask parameters *}
{+ table: rows=1 "bulk solvent" cols=2 "probe radius (A) (usually set to 1)" "shrink radius (A) (usually set to 1)" +}
{===>} sol_rad=1.0;
{===>} sol_shrink=1.0;

{========================== atom selection ===========================}

{* select atoms to be included in refinement *}
{===>} atom_select=(known and not hydrogen);

{* atom selections which will have f'/f'' refined as groups *}
{* any unselected atoms will remain unchanged
   note: the selections must be non-overlapping *}
{* selection should normally be on the basis of atom type:
     (chemical Se) - all seleniums
     (chemical Zn*) - all zincs *}

{* select atoms in group 1, use the selection none if not required *}
{===>} anom_group_1=(chemical S);

{* select atoms in group 2, use the selection none if not required *}
{===>} anom_group_2=(none);

{* select atoms in group 3, use the selection none if not required *}
{===>} anom_group_3=(none);

{* select atoms in group 4, use the selection none if not required *}
{===>} anom_group_4=(none);

{=================== f'/f'' minimization parameters ==================}

{* number of steps of group f'/f''minimization *}
{===>} anom_nstep=30;

{* minimum and maximum allowed f' *}
{===>} fp_min=-100;
{===>} fp_max=100;

{* minimum and maximum allowed f'' *}
{===>} fdp_min=-100;
{===>} fdp_max=100;

{* refinement target *}
{+ list: mlf: maximum likelihood target using amplitudes
         mli: maximum likelihood target using intensities
        mlhl: maximum likelihood target using amplitudes
              and phase probability distribution
    residual: standard crystallographic residual
      vector: vector residual
       mixed: (1-fom)*residual + fom*vector
        e2e2: correlation coefficient using normalized E^2
        e1e1: correlation coefficient using normalized E
        f2f2: correlation coefficient using F^2
        f1f1: correlation coefficient using F +}
{+ choice: "mlf" "mli" "mlhl" "residual" "vector" "mixed"
           "e2e2" "e1e1" "f2f2" "f1f1" +}
{===>} reftarget="mlf";

{* number of bins for refinement target *}
{* this will be determined automatically if a negative value is given
   otherwise the specified number of bins will be used *}
{===>} target_bins=-1;

{* memory allocation for FFT calculation *}
{* this will be determined automatically if a negative value is given
   otherwise the specified number of words will be allocated *}
{===>} fft_memory=-1;

{=========================== output files ============================}

{* output anomalous scattering factor library file *}
{===>} anomlib_outfile="fp_fdp_group.lib";

{===========================================================================}
{         things below this line do not normally need to be changed         }
{===========================================================================}

 ) {- end block parameter definition -}

 checkversion 1.3

 evaluate ($log_level=quiet)

 if ( $log_level = verbose ) then
   set message=normal echo=on end
 else
   set message=off echo=off end
 end if

 if ( &BLANK%structure_infile = true ) then
 
    {- read topology files -}
    topology
     evaluate ($counter=1)
     evaluate ($done=false)
     while ( $done = false ) loop read
      if ( &exist_topology_infile_$counter = true ) then
         if ( &BLANK%topology_infile_$counter = false ) then
            @@&topology_infile_$counter
         end if
      else
        evaluate ($done=true)
      end if
      evaluate ($counter=$counter+1)
     end loop read
    end
    
    @CNS_XTALMODULE:mtfautogenerate (
                                  coordinate_infile=&coordinate_infile;
                                  convert=true;
                                  separate=true;
                                  atom_delete=(not known);
                                  hydrogen_flag=true;
                                  break_cutoff=2.5;
                                  disulphide_dist=3.0;
                                  carbo_dist=2.5;
                                  patch_infile=&patch_infile;
                                  O5_becomes="O";
                                 )

 else

   structure @&structure_infile end
   coordinates @&coordinate_infile

 end if

 {- read parameter files -}
 parameter
  evaluate ($counter=1)
  evaluate ($done=false)
  while ( $done = false ) loop read
   if ( &exist_parameter_infile_$counter = true ) then
      if ( &BLANK%parameter_infile_$counter = false ) then
         @@&parameter_infile_$counter
      end if
   else
     evaluate ($done=true)
   end if
   evaluate ($counter=$counter+1)
  end loop read
 end

 set message=normal echo=on end

 xray

   @CNS_XTALLIB:spacegroup.lib (sg=&sg;
                                sgparam=$sgparam;)

   a=&a b=&b c=&c  alpha=&alpha beta=&beta gamma=&gamma

   @CNS_XRAYLIB:scatter.lib

   evaluate ($counter=1)
   evaluate ($done=false)
   while ( $done = false ) loop read
    if ( &exist_reflection_infile_$counter = true ) then
      if ( &BLANK%reflection_infile_$counter = false ) then
       reflection
         @@&reflection_infile_$counter
       end
      end if
   else
     evaluate ($done=true)
   end if
   evaluate ($counter=$counter+1)
  end loop read

 end

 if ( &BLANK%anom_library = false ) then
   @@&anom_library
 else
   set echo=off end
   xray anomalous=? end
   if ( $result = true ) then
     display Warning: no anomalous library has been specified
     display          no anomalous contribution will used in refinement
   end if
   set echo=on end
 end if

 {- copy define parameters of optional arrays into symbols so 
    we can redefine them -}
    
 evaluate ($obs_i=&obs_i)
 evaluate ($obs_sigi=&obs_sigi)
 evaluate ($obs_w=&obs_w)
 xray
   @@CNS_XTALMODULE:checkrefinput (
                                  reftarget=&reftarget;
                                  obs_f=&obs_f;
                                  obs_sigf=&obs_sigf;
                                  test_set=&test_set;
                                  obs_pa=&obs_pa;
                                  obs_pb=&obs_pb;
                                  obs_pc=&obs_pc;
                                  obs_pd=&obs_pd;
                                  obs_phase=&obs_phase;
                                  obs_fom=&obs_fom;
                                  obs_w=$obs_w;
                                  obs_i=$obs_i;
                                  obs_sigi=$obs_sigi;
                                  )

   query name=fcalc domain=reciprocal end
   if ( $object_exist = false ) then
      declare name=fcalc domain=reciprocal type=complex end
   end if
   declare name=fbulk domain=reciprocal type=complex end
   do (fbulk=0) ( all )

   binresolution &low_res &high_res
   mapresolution &high_res

   if ( &obs_type = "intensity" ) then
     if ( &BLANK%obs_i = true ) then
       display  Error: observed intensity array is undefined
       display         aborting script
       abort
     end if
     evaluate ($reject_obs=&obs_i)
     evaluate ($reject_sig=&obs_sigi)
   else
     evaluate ($reject_obs=&obs_f)
     evaluate ($reject_sig=&obs_sigf)
   end if

   declare name=ref_active domain=reciprocal type=integer end
   declare name=tst_active domain=reciprocal type=integer end

   do (ref_active=0) ( all )
   do (ref_active=1) ( ( $STRIP%reject_sig # 0 ) and
                      ( &low_res >= d >= &high_res ) )

   statistics overall
     completeness
     selection=( ref_active=1 )
   end
   evaluate ($total_compl=$expression1)

   show sum(1) ( ref_active=1 )
   evaluate ($total_read=$select)
   evaluate ($total_theor=int(1./$total_compl * $total_read))

   show rms (amplitude($STRIP%reject_obs)) ( ref_active=1 )
   evaluate ($obs_high=$result*&obs_rms)
   show min (amplitude($STRIP%reject_obs)) ( ref_active=1 )
   evaluate ($obs_low=$result)

   do (ref_active=0) ( all )
   do (ref_active=1)
                  ( ( amplitude($STRIP%reject_obs) > &sigma_cut*$STRIP%reject_sig ) and
                    ( $STRIP%reject_sig # 0 ) and
                    ( $obs_low <= amplitude($STRIP%reject_obs) <= $obs_high ) and
                    ( &low_res >= d >= &high_res ) )

   do (tst_active=0) (all)
   if ( &BLANK%test_set = false ) then
     do (tst_active=1) (ref_active=1 and &STRIP%test_set=&test_flag)
   end if

   show sum(1) ( ref_active=1 and tst_active=0 )
   evaluate ($total_work=$select)
   show sum(1) ( ref_active=1 and tst_active=1 )
   evaluate ($total_test=$select)
   evaluate ($total_used=$total_work+$total_test)

   evaluate ($unobserved=$total_theor-$total_read)
   evaluate ($rejected=$total_read-$total_used)
   evaluate ($per_unobs=100*($unobserved/$total_theor))
   evaluate ($per_reject=100*($rejected/$total_theor))
   evaluate ($per_used=100*($total_used/$total_theor))
   evaluate ($per_work=100*($total_work/$total_theor))
   evaluate ($per_test=100*($total_test/$total_theor))

   associate fcalc ( &atom_select )

   tselection=( ref_active=1 )

   cvselection=( tst_active=1 )

   method=FFT          
   
 {- MODIFIED 2/15/06 -}
 end
 

 show min ( b ) ( &atom_select )
 evaluate ($b_min=$result)
 @@CNS_XTALMODULE:fft_parameter_check ( 
                             d_min=&high_res; 
                             b_min=$b_min;
                             grid=auto;
                             fft_memory=&fft_memory;
                             fft_grid=$fft_grid;   
                             fft_b_add=$fft_b_add; 
                             fft_elim=$fft_elim; 
                                      )
                            
 xray
 {- END MODIFICATION -}

   tolerance=0.0 lookup=false

 end                  

 igroup interaction (&atom_select) (&atom_select) end

 flags exclude * include xref end

 if ( &BLANK%ncs_infile = false ) then
    inline @&ncs_infile
 end if

 xray
   predict
     mode=reciprocal
     to=fcalc
     selection=(ref_active=1)
     atomselection=( &atom_select ) 
   end
 end

 {- BEGIN MODIFICATION -}
 @CNS_XTALMODULE:scale_and_solvent_grid_search (
                             bscale=&bscale;
                             sel=( ref_active=1 );
                             sel_test=( tst_active=1 );
                             atom_select=( &atom_select );
                             bulk_sol=&bulk_sol;
                             bulk_mask=&bulk_mask_infile;
                             bulk_atoms=( &atom_select );
                             
                             sol_auto=&sol_auto;
                             sol_k=&sol_k;
                             sol_b=&sol_b;
                             sol_rad=&sol_rad;
                             sol_shrink=&sol_shrink;
  
                             fcalc=fcalc;
                             obs_f=&STRIP%obs_f;
                             obs_sigf=&STRIP%obs_sigf;
                             obs_i=$STRIP%obs_i;
                             obs_sigi=$STRIP%obs_sigi;                             
                             fpart=fbulk;
                             
!
! Begin modification (6/28/06)                             
                             Baniso_11=$Baniso_11;
                             Baniso_22=$Baniso_22;
                             Baniso_33=$Baniso_33;
                             Baniso_12=$Baniso_12;
                             Baniso_13=$Baniso_13;
                             Baniso_23=$Baniso_23;
                             Biso=$Biso_model;
! End modification
!                              
                             sol_k_best=$sol_k_ref;
                             sol_b_best=$sol_b_ref;
			     solrad_best=$solrad_best;
			     shrink_best=$shrink_best;
                             
                             b=b;

                             low_b_flag=$low_b_flag;
                            
                             sol_output=&sol_output;
                             
                             )
 xray
   @@CNS_XTALMODULE:calculate_r (
                                 fobs=&STRIP%obs_f;
                                 fcalc=fcalc;
                                 fpart=fbulk;
                                 sel=( ref_active=1 );
                                 sel_test=( tst_active=1 );
                                 print=true;
                                 output=OUTPUT;
                                 r=$start_r;
                                 test_r=$start_test_r;)
 end

 {- check the gridding again since the minimum B-factor may have changed -}
 show min ( b ) ( &atom_select )
 evaluate ($b_min=$result)
 @@CNS_XTALMODULE:fft_parameter_check ( 
                             d_min=&high_res; 
                             b_min=$b_min;
                             grid=auto;
                             fft_memory=&fft_memory;
                             fft_grid=$fft_grid;   
                             fft_b_add=$fft_b_add; 
                             fft_elim=$fft_elim; 
                                      )
 {- END MODIFICATION -}
 

 xray
   @@CNS_XTALMODULE:refinementtarget (target=&reftarget;
                                     sig_sigacv=0.07;
                                     mbins=&target_bins;
                                     fobs=&STRIP%obs_f;
                                     sigma=&STRIP%obs_sigf;
                                     weight=$STRIP%obs_w;
                                     iobs=$STRIP%obs_i;
                                     sigi=$STRIP%obs_sigi;
                                     test=tst_active;
                                     fcalc=fcalc;
                                     fpart=fbulk;
                                     pa=&STRIP%obs_pa;
                                     pb=&STRIP%obs_pb;
                                     pc=&STRIP%obs_pc;
                                     pd=&STRIP%obs_pd;
                                     phase=&STRIP%obs_phase;
                                     fom=&STRIP%obs_fom;
                                     sel=(ref_active=1);
                                     sel_test=(tst_active=1);
                                     statistics=true;)
 end

 @@CNS_XTALMODULE:one_term_wa (wa=$wa;)

 xray
   @@CNS_XTALMODULE:calculate_r (fobs=&STRIP%obs_f;
                                fcalc=fcalc;
                                fpart=fbulk;
                                sel=(ref_active=1);
                                sel_test=(tst_active=1);
                                print=true;
                                output=OUTPUT;
                                r=$start_r;
                                test_r=$start_test_r;)
 end

 evaluate ($ngroup=1)
 evaluate ($group=1)
 evaluate ($done=false)
 while ( $done = false ) loop group
   if ( &exist_anom_group_$group = true ) then
     show sum(1) ( &anom_group_$group )
     evaluate ($size_$group=$result)
     evaluate ($ngroup=$ngroup+1)
   else
     evaluate ($done=true)
     evaluate ($ngroup=$ngroup-1)
   end if
   evaluate ($group=$group+1)
 end loop group

 evaluate ($counter=1)
 while ( $counter <= $ngroup ) loop sele
   if ( $size_$counter > 0 ) then
     do (scatter_fp=-5) (&anom_group_$counter)
     do (scatter_fdp=5) (&anom_group_$counter)
   end if
   evaluate ($counter=$counter+1)
 end loop sele

 xray
   optimize group

     method=lbfgs

     fpmin=&fp_min
     fpmax=&fp_max

     fdpmin=&fdp_min
     fdpmax=&fdp_max

     evaluate ($counter=1)
     while ( $counter <= $ngroup ) loop sele
       if ( $size_$counter > 0 ) then
         fp=(&atom_select and (&anom_group_$counter))
         fdp=(&atom_select and (&anom_group_$counter))
       end if
       evaluate ($counter=$counter+1)
     end loop sele

     nstep=&anom_nstep
     drop=1.0
     ?
   end
 end

 xray
   predict
     mode=reciprocal
     to=fcalc
     selection=(ref_active=1)
     atomselection=( &atom_select ) 
   end
   @@CNS_XTALMODULE:calculate_r (fobs=&STRIP%obs_f;
                                fcalc=fcalc;
                                fpart=fbulk;
                                sel=(ref_active=1);
                                sel_test=(tst_active=1);
                                print=true;
                                output=OUTPUT;
                                r=$full_r;
                                test_r=$full_test_r;)
 end

 set display=&anomlib_outfile end

 display !===================================================================
 display ! file: &anomlib_outfile automatically generated by fp_fdp_group.inp
 if ( $total_test > 0 ) then
   display !   starting r= $start_r[f6.4] free_r= $start_test_r[f6.4]
   display !   final    r= $full_r[f6.4] free_r= $full_test_r[f6.4]
 else
   display !   starting r= $start_r[f6.4]
   display !   final    r= $full_r[f6.4]
 end if
 display !===================================================================
 display ! f'/f'' refined for the following groups of atoms:

 evaluate ($counter=1)
 while ( $counter <= $ngroup ) loop sele
   if ( $size_$counter > 0 ) then
     display !  -->       &anom_group_$counter
   end if
   evaluate ($counter=$counter+1)
 end loop sele

 display

 evaluate ($counter=1)
 while ( $counter <= $ngroup ) loop sele
   if ( $size_$counter > 0 ) then
     show ave(scatter_fp) (&atom_select and &anom_group_$counter)
     display   do (scatter_fp=$result) &anom_group_$counter
     show ave(scatter_fdp) (&atom_select and &anom_group_$counter)
     display   do (scatter_fdp=$result) &anom_group_$counter
     display
   end if
   evaluate ($counter=$counter+1)
 end loop sele

 set display=OUTPUT end

 stop